tert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate

C13H20N2O4 — CID 175150701

IUPACtert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate
SMILESCC(=O)OCCc1ccn(CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H20N2O4/c1-10(16)18-8-6-11-5-7-15(14-11)9-12(17)19-13(2,3)4/h5,7H,6,8-9H2,1-4H3
InChIKeyVRZNUNJMLRTPMZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.33
Rot. Bonds5

About tert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate

tert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate (PubChem CID 175150701) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate
PubChem CID175150701
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nametert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate
SMILESCC(=O)OCCc1ccn(CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H20N2O4/c1-10(16)18-8-6-11-5-7-15(14-11)9-12(17)19-13(2,3)4/h5,7H,6,8-9H2,1-4H3
InChIKeyVRZNUNJMLRTPMZ-UHFFFAOYSA-N
XLogP1.33
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate (CID 175150701) is tert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate is CC(=O)OCCc1ccn(CC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate?
The InChIKey is VRZNUNJMLRTPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-10(16)18-8-6-11-5-7-15(14-11)9-12(17)19-13(2,3)4/h5,7H,6,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate?
tert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate has a molecular weight of 268.31 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-acetyloxyethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 175150701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).